NTPoly
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Static Public Member Functions | List of all members
NTPoly::GeometryOptimization Class Reference

A Class For Solving Chemistry Systems Based On Sparse Matrices. More...

#include <GeometryOptimization.h>

Inheritance diagram for NTPoly::GeometryOptimization:
NTPoly::SolverBase

Static Public Member Functions

static void PurificationExtrapolate (const Matrix_ps &PreviousDensity, const Matrix_ps &Overlap, const double trace, Matrix_ps &NewDensity, const SolverParameters &solver_parameters)
 
static void LowdinExtrapolate (const Matrix_ps &PreviousDensity, const Matrix_ps &OldOverlap, const Matrix_ps &NewOverlap, Matrix_ps &NewDensity, const SolverParameters &solver_parameters)
 

Additional Inherited Members

- Static Protected Member Functions inherited from NTPoly::SolverBase
static const int * GetIH (const Matrix_ps &dsm)
 
static int * GetIH (Matrix_ps &dsm)
 
static const int * GetIH (const SolverParameters &csp)
 
static int * GetIH (SolverParameters &csp)
 

Detailed Description

A Class For Solving Chemistry Systems Based On Sparse Matrices.

Member Function Documentation

◆ LowdinExtrapolate()

void NTPoly::GeometryOptimization::LowdinExtrapolate ( const Matrix_ps PreviousDensity,
const Matrix_ps OldOverlap,
const Matrix_ps NewOverlap,
Matrix_ps NewDensity,
const SolverParameters solver_parameters 
)
static

Create a new guess at the Density Matrix after updating the geometry. Based on the lowdin algorithm in [1] .

Parameters
PreviousDensityto extrapolate from.
OldOverlapthe overlap matrix of the old geometry.
NewOverlapthe overlap matrix of the new geometry.
NewDensitythe extrapolated density.
solver_parametersparameters for the solver

◆ PurificationExtrapolate()

void NTPoly::GeometryOptimization::PurificationExtrapolate ( const Matrix_ps PreviousDensity,
const Matrix_ps Overlap,
const double  trace,
Matrix_ps NewDensity,
const SolverParameters solver_parameters 
)
static

Create a new guess at the Density Matrix after updating the geometry. Based on the purification algorithm in [2] .

Parameters
PreviousDensityto extrapolate from.
Overlapthe overlap matrix of the new geometry.
traceof the density matrix (usually the number of electrons).
NewDensitythe extrapolated density.
solver_parametersparameters for the solver

The documentation for this class was generated from the following files: